CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180888 (96674)

Formula C₂₁H₁₄O₁₆S

MW 554.39

InChIKey AKDVXNURLURCNM-OTIVJZDJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 38

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 17

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 16

HB_Donor 8

HB_Acceptor 13

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -2.26

logP 2.3192

PSA 283.26

MR 120.561

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -558.73706

PM7_Total_Energy_ev -7668.57182

PM7_Electronic_Energy_ev -60563.39417

PM7_Dipole_Debye 1.69967

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.494

PM7_LUMO_Energy_ev -1.629

PM7_COSMO_Area_square_ang 482.88

PM7_COSMO_Volue_cubic_ang 543.03

PM7_Electron_Affinity_ev 1.629

PM7_Ionization_Energy_ev 9.494

PM7_Energy_Gap_ev 7.865

PM7_Global_Hardness_ev 3.9325

PM7_Global_Softness_ev 0.25429116338207247

PM7_Chemical_Potential_ev -5.5615

PM7_Electronigativity_ev 5.5615

PM7_Back_Donation_Energy_ev -0.983125

PM7_Electrophilicity_ev 3.932648728544183

OPENEYE_Name 3-[3-(3,5-dihydroxy-4-sulfooxy-benzoyl)oxy-4,5-dihydroxy-benzoyl]oxy-4,5-dihydroxy-benzoic acid

SMILES c1c(cc(c(c1O)OS(=O)(=O)O)O)C(=O)Oc2cc(cc(c2O)O)C(=O)Oc3cc(cc(c3O)O)C(=O)O

Canonical_SMILES Oc1cc(cc(c1O)OC(=O)c1cc(O)c(c(c1)O)OS(=O)(=O)O)C(=O)Oc1cc(cc(c1O)O)C(=O)O

InChI 1/C21H14O16S/c22-10-1-7(19(28)29)5-14(16(10)26)35-21(31)9-2-11(23)17(27)15(6-9)36-20(30)8-3-12(24)18(13(25)4-8)37-38(32,33)34/h1-6,22-27H,(H,28,29)(H,32,33,34)/f/h28,32H

InChI_3D 1S/C21H14O16S/c22-10-1-7(19(28)29)5-14(16(10)26)35-21(31)9-2-11(23)17(27)15(6-9)36-20(30)8-3-12(24)18(13(25)4-8)37-38(32,33)34/h1-6,22-27H,(H,28,29)(H,32,33,34)

AuxInfo 1/1/N:3,4,1,2,5,6,8,7,9,10,11,12,13,14,15,16,17,18,19,20,21,27,28,29,30,31,32,22,33,23,24,25,26,34,36,35,37,38/E:(3,4)(12,13)(24,25)(28,29)(32,33,34)/F:3,4,1,2,5,6,8,7,9,10,11,12,13,14,15,16,17,18,19,20,21,27,28,29,30,31,32,33,22,23,24,34,25,26,36,35,37,38/E:(3,4)(12,13)(24,25)(33,34)/CRV:38.6/rA:52nCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOSHHHHHHHHHHHHHH/rB:;;;;;d1s2;d3s5;d4s6;s3;s4;s1;d2;d5;d6;d10s14;d11s15;d12s13;s8;s7;s9;d19;d20;d21;;;s10;s11;s12;s13;s16;s17;s19;;s15s20;s14s21;s18;d25d26s34s37;s1;s2;s3;s4;s5;s6;s27;s28;s29;s30;s31;s32;s33;s34;/rC:-.8675,.4975,0;.8675,.4975,0;6.0815,-5.4821,0;.875,-4.5051,0;5.2052,-3.9847,0;1.738,-3,0;;6.0727,-4.4821,0;1.7381,-4.0001,0;5.214,-5.9898,0;.003,-4.0051,0;-.8675,1.5027,0;.8675,1.5027,0;4.3376,-4.4924,0;.866,-2.5,0;4.3376,-5.4975,0;-.0059,-3,0;0,2.0104,0;6.9358,-3.977,0;0,-1,0;2.6056,-4.4975,0;7.8047,-4.4719,0;-.866,-1.5,0;2.6085,-5.4975,0;-1.366,2.6444,0;-.366,4.3764,0;5.2228,-6.9898,0;-.8601,-4.5102,0;-2.3856,2.3732,0;1.735,2.0001,0;3.4746,-6.0026,0;-.8734,-2.5026,0;6.9299,-2.977,0;-1.7321,4.0104,0;.866,-1.5,0;3.4701,-3.9949,0;0,3.0104,0;-.866,3.5104,0;-1.3001,.2469,0;1.3001,.2469,0;6.5164,-5.7289,0;.8772,-5.0051,0;5.2029,-3.4847,0;2.1707,-2.7494,0;5.658,-7.2359,0;-.8571,-5.0102,0;-2.8179,2.1219,0;1.7365,2.5001,0;3.4775,-6.5026,0;-1.3057,-2.7538,0;7.3614,-2.7244,0;-2.1651,3.7604,0;

Duplicates ChEBI180888

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180888.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180888.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180888.sdf

Formula	C₂₁H₁₄O₁₆S
MW	554.39
InChIKey	AKDVXNURLURCNM-OTIVJZDJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	38
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	17
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	16
HB_Donor	8
HB_Acceptor	13
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-2.26
logP	2.3192
PSA	283.26
MR	120.561
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-558.73706
PM7_Total_Energy_ev	-7668.57182
PM7_Electronic_Energy_ev	-60563.39417
PM7_Dipole_Debye	1.69967
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.494
PM7_LUMO_Energy_ev	-1.629
PM7_COSMO_Area_square_ang	482.88
PM7_COSMO_Volue_cubic_ang	543.03
PM7_Electron_Affinity_ev	1.629
PM7_Ionization_Energy_ev	9.494
PM7_Energy_Gap_ev	7.865
PM7_Global_Hardness_ev	3.9325
PM7_Global_Softness_ev	0.25429116338207247
PM7_Chemical_Potential_ev	-5.5615
PM7_Electronigativity_ev	5.5615
PM7_Back_Donation_Energy_ev	-0.983125
PM7_Electrophilicity_ev	3.932648728544183
OPENEYE_Name	3-[3-(3,5-dihydroxy-4-sulfooxy-benzoyl)oxy-4,5-dihydroxy-benzoyl]oxy-4,5-dihydroxy-benzoic acid
SMILES	c1c(cc(c(c1O)OS(=O)(=O)O)O)C(=O)Oc2cc(cc(c2O)O)C(=O)Oc3cc(cc(c3O)O)C(=O)O
Canonical_SMILES	Oc1cc(cc(c1O)OC(=O)c1cc(O)c(c(c1)O)OS(=O)(=O)O)C(=O)Oc1cc(cc(c1O)O)C(=O)O
InChI	1/C21H14O16S/c22-10-1-7(19(28)29)5-14(16(10)26)35-21(31)9-2-11(23)17(27)15(6-9)36-20(30)8-3-12(24)18(13(25)4-8)37-38(32,33)34/h1-6,22-27H,(H,28,29)(H,32,33,34)/f/h28,32H
InChI_3D	1S/C21H14O16S/c22-10-1-7(19(28)29)5-14(16(10)26)35-21(31)9-2-11(23)17(27)15(6-9)36-20(30)8-3-12(24)18(13(25)4-8)37-38(32,33)34/h1-6,22-27H,(H,28,29)(H,32,33,34)
AuxInfo	1/1/N:3,4,1,2,5,6,8,7,9,10,11,12,13,14,15,16,17,18,19,20,21,27,28,29,30,31,32,22,33,23,24,25,26,34,36,35,37,38/E:(3,4)(12,13)(24,25)(28,29)(32,33,34)/F:3,4,1,2,5,6,8,7,9,10,11,12,13,14,15,16,17,18,19,20,21,27,28,29,30,31,32,33,22,23,24,34,25,26,36,35,37,38/E:(3,4)(12,13)(24,25)(33,34)/CRV:38.6/rA:52nCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOSHHHHHHHHHHHHHH/rB:;;;;;d1s2;d3s5;d4s6;s3;s4;s1;d2;d5;d6;d10s14;d11s15;d12s13;s8;s7;s9;d19;d20;d21;;;s10;s11;s12;s13;s16;s17;s19;;s15s20;s14s21;s18;d25d26s34s37;s1;s2;s3;s4;s5;s6;s27;s28;s29;s30;s31;s32;s33;s34;/rC:-.8675,.4975,0;.8675,.4975,0;6.0815,-5.4821,0;.875,-4.5051,0;5.2052,-3.9847,0;1.738,-3,0;;6.0727,-4.4821,0;1.7381,-4.0001,0;5.214,-5.9898,0;.003,-4.0051,0;-.8675,1.5027,0;.8675,1.5027,0;4.3376,-4.4924,0;.866,-2.5,0;4.3376,-5.4975,0;-.0059,-3,0;0,2.0104,0;6.9358,-3.977,0;0,-1,0;2.6056,-4.4975,0;7.8047,-4.4719,0;-.866,-1.5,0;2.6085,-5.4975,0;-1.366,2.6444,0;-.366,4.3764,0;5.2228,-6.9898,0;-.8601,-4.5102,0;-2.3856,2.3732,0;1.735,2.0001,0;3.4746,-6.0026,0;-.8734,-2.5026,0;6.9299,-2.977,0;-1.7321,4.0104,0;.866,-1.5,0;3.4701,-3.9949,0;0,3.0104,0;-.866,3.5104,0;-1.3001,.2469,0;1.3001,.2469,0;6.5164,-5.7289,0;.8772,-5.0051,0;5.2029,-3.4847,0;2.1707,-2.7494,0;5.658,-7.2359,0;-.8571,-5.0102,0;-2.8179,2.1219,0;1.7365,2.5001,0;3.4775,-6.5026,0;-1.3057,-2.7538,0;7.3614,-2.7244,0;-2.1651,3.7604,0;
Duplicates	ChEBI180888
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180888.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180888.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180888.sdf